4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate

C55H64F2N6O11S — CID 159201097

IUPAC4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C28H34FN3O7S.C27H30FN3O4/c1-28(2,3)38-27(34)32-13-12-24(39-40(4,35)36)25(32)22(21-15-30-23-14-19(29)10-11-20(21)23)16-31-26(33)37-17-18-8-6-5-7-9-18;1-27(2,3)35-26(33)30-12-11-23-24(30)21(20-14-29-22-13-18(28)9-10-19(20)22)15-31(23)25(32)34-16-17-7-5-4-6-8-17/h5-11,14-15,22,24-25,30H,12-13,16-17H2,1-4H3,(H,31,33);4-10,13-14,21,23-24,29H,11-12,15-16H2,1-3H3/t22-,24+,25-;21-,23?,24-/m11/s1
InChIKeyKPHNGOJDDQKTIR-ICOOSRGHSA-N
MW1055.21 g/mol
LogP10.09
Rot. Bonds11

About 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate

4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 159201097) has the molecular formula C55H64F2N6O11S and a molecular weight of 1055.21 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID159201097
Molecular FormulaC55H64F2N6O11S
Molecular Weight1055.21 g/mol
Exact Mass1054.43
IUPAC Name4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C28H34FN3O7S.C27H30FN3O4/c1-28(2,3)38-27(34)32-13-12-24(39-40(4,35)36)25(32)22(21-15-30-23-14-19(29)10-11-20(21)23)16-31-26(33)37-17-18-8-6-5-7-9-18;1-27(2,3)35-26(33)30-12-11-23-24(30)21(20-14-29-22-13-18(28)9-10-19(20)22)15-31(23)25(32)34-16-17-7-5-4-6-8-17/h5-11,14-15,22,24-25,30H,12-13,16-17H2,1-4H3,(H,31,33);4-10,13-14,21,23-24,29H,11-12,15-16H2,1-3H3/t22-,24+,25-;21-,23?,24-/m11/s1
InChIKeyKPHNGOJDDQKTIR-ICOOSRGHSA-N
XLogP10.09
TPSA201.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.21
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-O-benzyl 1-O-[1-[2-[[2-(6-fluoro-1H-indol-3-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-methylsulfonyloxypyrrolidin-2-yl]ethyl]carbamoyloxymethyl]phenyl]-2-methylpropan-2-yl] 6-(6-methyl-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 91054150
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
tert-butyl 2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67410833
tert-butyl 2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-4-oxopyrrolidine-1-carboxylate
CID 67407376
1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 143960712
tert-butyl (2R,3S)-2-[2-amino-1-(1H-indol-3-yl)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 123593229
tert-butyl (2S,4R)-2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1R)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate;methane
CID 161009978
tert-butyl (2R,3S)-3-hydroxy-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]pyrrolidine-1-carboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(1H-indol-3-yl)-2-nitroethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 158687392
benzyl (3S)-6-(6-fluoro-1H-indol-3-yl)-3-hydroxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67410225
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
CID 67412114
tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 143960701
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate (CID 159201097) is 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC2[C@H]1[C@@H](c1c[nH]c3cc(F)ccc13)CN2C(=O)OCc1ccccc1.CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@H]1[C@H](CNC(=O)OCc1ccccc1)c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is KPHNGOJDDQKTIR-ICOOSRGHSA-N. The full InChI is InChI=1S/C28H34FN3O7S.C27H30FN3O4/c1-28(2,3)38-27(34)32-13-12-24(39-40(4,35)36)25(32)22(21-15-30-23-14-19(29)10-11-20(21)23)16-31-26(33)37-17-18-8-6-5-7-9-18;1-27(2,3)35-26(33)30-12-11-23-24(30)21(20-14-29-22-13-18(28)9-10-19(20)22)15-31(23)25(32)34-16-17-7-5-4-6-8-17/h5-11,14-15,22,24-25,30H,12-13,16-17H2,1-4H3,(H,31,33);4-10,13-14,21,23-24,29H,11-12,15-16H2,1-3H3/t22-,24+,25-;21-,23?,24-/m11/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate?
4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 1055.21 g/mol, XLogP of 10.09, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (6S,6aR)-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate;tert-butyl (2R,3S)-2-[(1S)-1-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)ethyl]-3-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159201097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).